Identification
- Generic Name
- Pyrrole-2-Carboxylate
- DrugBank Accession Number
- DB02543
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyrrole-2-Carboxylate (DB02543)
- Weight
- Average: 111.0987
Monoisotopic: 111.032028409 - Chemical Formula
- C5H5NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMonomeric sarcosine oxidase Not Available Bacillus sp. (strain B-0618) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Pyrrole carboxylic acids and derivatives
- Direct Parent
- Pyrrole 2-carboxylic acids
- Alternative Parents
- Substituted pyrroles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrrolecarboxylic acid (CHEBI:36751)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2NNB85QQT9
- CAS number
- Not Available
- InChI Key
- WRHZVMBBRYBTKZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
- IUPAC Name
- 1H-pyrrole-2-carboxylic acid
- SMILES
- OC(=O)C1=CC=CN1
References
- Synthesis Reference
Ahmed Abouabdellah, Luc Even, Aude Fayol, Julien Vache, Philippe Yauche, "CYCLOPENTA[C]PYRROLE-2-CARBOXYLATE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF." U.S. Patent US20120095040, issued April 19, 2012.
US20120095040- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004230
- KEGG Compound
- C05942
- PubChem Compound
- 12473
- PubChem Substance
- 46507534
- ChemSpider
- 11963
- BindingDB
- 50260723
- ChEBI
- 36751
- ChEMBL
- CHEMBL509027
- ZINC
- ZINC000000158648
- PDBe Ligand
- PYC
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 164.0 mg/mL ALOGPS logP 0.7 ALOGPS logP 0.63 Chemaxon logS 0.17 ALOGPS pKa (Strongest Acidic) 3.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.09 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 27.95 m3·mol-1 Chemaxon Polarizability 10.24 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9885 Blood Brain Barrier + 0.9877 Caco-2 permeable + 0.613 P-glycoprotein substrate Non-substrate 0.8872 P-glycoprotein inhibitor I Non-inhibitor 0.9941 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.8253 CYP450 2D6 substrate Non-substrate 0.8781 CYP450 3A4 substrate Non-substrate 0.8038 CYP450 1A2 substrate Non-inhibitor 0.7237 CYP450 2C9 inhibitor Non-inhibitor 0.8933 CYP450 2D6 inhibitor Non-inhibitor 0.914 CYP450 2C19 inhibitor Non-inhibitor 0.8651 CYP450 3A4 inhibitor Non-inhibitor 0.9804 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9262 Ames test Non AMES toxic 0.9269 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Ready biodegradable 0.9748 Rat acute toxicity 2.2467 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9752 hERG inhibition (predictor II) Non-inhibitor 0.9862
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.1386582 predictedDarkChem Lite v0.1.0 [M-H]- 116.1557582 predictedDarkChem Lite v0.1.0 [M-H]- 116.0547582 predictedDarkChem Lite v0.1.0 [M-H]- 117.333725 predictedDeepCCS 1.0 (2019) [M+H]+ 119.82599 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.53383 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus sp. (strain B-0618)
- Pharmacological action
- Unknown
- General Function
- Sarcosine oxidase activity
- Specific Function
- Catalyzes the oxidative demethylation of sarcosine. Can also oxidize other secondary amino acids such as N-methyl-L-alanine.
- Gene Name
- soxA
- Uniprot ID
- P40859
- Uniprot Name
- Monomeric sarcosine oxidase
- Molecular Weight
- 43181.395 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43